N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide

C32H55N5O7S — CID 163856399

About N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 163856399) has the molecular formula C32H55N5O7S and a molecular weight of 653.89 g/mol. Its IUPAC name is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 163856399
• Molecular Formula: C32H55N5O7S
• Molecular Weight: 653.89 g/mol
• Exact Mass: 653.38
• IUPAC Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CC(C)[C@@H](CS(=O)(=O)C(C)(C)C)NC(=O)N[C@H](C(=O)N1CC2CC1(C(=O)NC(CC1CC1)C(=O)C(N)=O)CC2(C)C)C(C)(C)C
• InChI: InChI=1S/C32H55N5O7S/c1-18(2)22(16-45(43,44)30(6,7)8)35-28(42)36-24(29(3,4)5)26(40)37-15-20-14-32(37,17-31(20,9)10)27(41)34-21(13-19-11-12-19)23(38)25(33)39/h18-22,24H,11-17H2,1-10H3,(H2,33,39)(H,34,41)(H2,35,36,42)/t20?,21?,22-,24-,32?/m1/s1
• InChIKey: OYRBEGHNONVKJU-XNNAYQMKSA-N
• XLogP: 2.29
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.89
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide (CID 163856399) is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide is CC(C)[C@@H](CS(=O)(=O)C(C)(C)C)NC(=O)N[C@H](C(=O)N1CC2CC1(C(=O)NC(CC1CC1)C(=O)C(N)=O)CC2(C)C)C(C)(C)C.

What is the InChIKey of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is OYRBEGHNONVKJU-XNNAYQMKSA-N. The full InChI is InChI=1S/C32H55N5O7S/c1-18(2)22(16-45(43,44)30(6,7)8)35-28(42)36-24(29(3,4)5)26(40)37-15-20-14-32(37,17-31(20,9)10)27(41)34-21(13-19-11-12-19)23(38)25(33)39/h18-22,24H,11-17H2,1-10H3,(H2,33,39)(H,34,41)(H2,35,36,42)/t20?,21?,22-,24-,32?/m1/s1.

What are the key properties of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide?

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 653.89 g/mol, XLogP of 2.29, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5,5-dimethyl-2-azabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 163856399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).